(3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one

C8H17NOS — CID 90335980

IUPAC(3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one
SMILESCCN[C@H](C(C)=O)[C@@H](C)CS
InChIInChI=1S/C8H17NOS/c1-4-9-8(7(3)10)6(2)5-11/h6,8-9,11H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKeyNLEHAMNIVPDYTA-XPUUQOCRSA-N
MW175.30 g/mol
LogP1.12
Rot. Bonds5

About (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one

(3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one (PubChem CID 90335980) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one
PubChem CID90335980
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name(3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one
SMILESCCN[C@H](C(C)=O)[C@@H](C)CS
InChIInChI=1S/C8H17NOS/c1-4-9-8(7(3)10)6(2)5-11/h6,8-9,11H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKeyNLEHAMNIVPDYTA-XPUUQOCRSA-N
XLogP1.12
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one?
The IUPAC name of (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one (CID 90335980) is (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one.
What is the SMILES notation for (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one?
The canonical SMILES for (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one is CCN[C@H](C(C)=O)[C@@H](C)CS.
What is the InChIKey of (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one?
The InChIKey is NLEHAMNIVPDYTA-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H17NOS/c1-4-9-8(7(3)10)6(2)5-11/h6,8-9,11H,4-5H2,1-3H3/t6-,8-/m0/s1.
What are the key properties of (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one?
(3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one has a molecular weight of 175.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one is sourced from PubChem (CID 90335980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).